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Geometry for C3H4N2 (4H-Imidazole) 1A' CS

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 INChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N

HSEh1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.2540 0.3574 0.0000   1.1751 -0.5653 0.0000
C2 0.0000 1.1607 0.0000   -0.1972 -1.1438 0.0000
N3 1.1610 0.5324 0.0000   -1.2346 -0.3274 0.0000
C4 0.7482 -0.9287 0.0000   -0.5795 1.0423 0.0000
C5 -0.7750 -0.8761 0.0000   0.9126 0.7316 0.0000
H6 -0.0807 2.2583 0.0000   -0.3042 -2.2391 0.0000
H7 1.1611 -1.4313 0.8954   -0.9010 1.6078 0.8954
H8 1.1611 -1.4313 -0.8954   -0.9010 1.6078 -0.8954
H9 -1.4293 -1.7598 0.0000   1.7075 1.4913 0.0000
Atom - Atom Distances (Å)
  N1 C2 N3 C4 C5 H6 H7 H8 H9
N1 1.4893 2.4214 2.3797 1.3232 2.2338 3.1359 3.1359 2.1244
C2 1.4893 1.3201 2.2193 2.1793 1.1005 2.9780 2.9780 3.2515
N3 2.4214 1.3201 1.5183 2.3942 2.1261 2.1582 2.1582 3.4589
C4 2.3797 2.2193 1.5183 1.5241 3.2930 1.1067 1.1067 2.3307
C5 1.3232 2.1793 2.3942 1.5241 3.2103 2.2042 2.2042 1.0995
H6 2.2338 1.1005 2.1261 3.2930 3.2103 3.9946 3.9946 4.2383
H7 3.1359 2.9780 2.1582 1.1067 2.2042 3.9946 1.7909 2.7604
H8 3.1359 2.9780 2.1582 1.1067 2.2042 3.9946 1.7909 2.7604
H9 2.1244 3.2515 3.4589 2.3307 1.0995 4.2383 2.7604 2.7604
Maximum atom distance is 4.2383Å between atoms H6 and H9.
picture of 4H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N3 118.937 N1 C5 C4 113.201
C2 N1 C5 101.421 C2 N3 C4 102.642
N3 C4 C5 103.799
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 118.438 N1 C5 H9 122.262
N3 C2 H6 122.625 N3 C4 H7 109.607
N3 C4 H8 109.607 C4 C5 H9 124.536
C5 C4 H7 112.862 C5 C4 H8 112.862
H7 C4 H8 108.013

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.